N'-{2-[(2-chlorophenyl)formamido]ethyl}-N-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 715667
• Molecular Formular: C20H22ClN3O4
• Molecular Mass: 403.85938
• Monoisotopic Mass: 403.12988388
• SMILES: c1(C(=O)NCCNC(=O)CC(=O)Nc2c(OCC)cccc2)c(Cl)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H22ClN3O4/c1-2-28-17-10-6-5-9-16(17)24-19(26)13-18(25)22-11-12-23-20(27)14-7-3-4-8-15(14)21/h3-10H,2,11-13H2,1H3,(H,22,25)(H,23,27)(H,24,26)
• InChIKey: FSEINMLTLOCBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{2-[(2-chlorophenyl)formamido]ethyl}-N-(2-ethoxyphenyl)propanediamide
• IUPAC Traditional name: N'-{2-[(2-chlorophenyl)formamido]ethyl}-N-(2-ethoxyphenyl)propanediamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-N'-(2-ethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.147224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1991365
• LogD (pH = 7.4): 2.1991293
• Log P: 2.1991367
• Molar Refractivity: 108.0647 cm^3
• Polarizability: 40.66576 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.65
• LOG S: -3.56
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 9